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Showing structure for T3D2099: 1,2,3,7,9-Pentachlorodibenzo-p-dioxin
51456 -OEChem-10171907093D 22 24 0 0 0 0 0 0 0999 V2000 -2.2095 -2.7854 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5209 -3.0095 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 -1.0741 0.0012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6699 2.1104 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4097 1.5338 0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -1.1947 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 1.6555 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 -0.4079 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 0.9843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 -0.5237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 0.8687 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1598 -1.0486 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 1.7448 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -1.2842 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 1.5092 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3300 -0.2889 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 1.1054 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8079 -0.6447 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 0.7496 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 2.8304 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7538 2.5955 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7238 -1.2323 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 51456 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.18 10 0.08 11 0.08 12 0.18 13 -0.15 14 0.18 15 -0.15 16 0.18 17 0.18 18 -0.15 19 0.18 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 5 -0.18 6 -0.17 7 -0.17 8 0.08 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 6 acceptor 1 7 acceptor 6 10 11 14 15 18 19 rings 6 6 7 8 9 10 11 rings 6 8 9 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000C90000000001 > <PUBCHEM_MMFF94_ENERGY> 52.0374 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.449 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18129937991705444203 10411042 1 16537358784938791655 10608611 8 18410853252573299236 10616163 171 18339081600315201046 10967382 1 18410573980941139718 1100329 8 17477771178216034744 11471102 20 18411134719355545396 11578080 2 17097195152899177238 12107183 9 17692536611231523289 12236239 1 17894627080651070440 12390115 104 18200612314686289041 12403814 3 17748821921559636229 12500047 106 18411976970816051641 12788726 201 17417537886747107017 12839892 36 18337934767444548978 13140716 1 17979361090173971123 13675066 3 17968669215762104321 138480 1 17762055437105782306 14178342 30 18337940307324242906 14790565 3 17980486659511698593 15196674 1 18410856538170240837 15375358 24 18411699880921698990 15442244 35 18195528082471509578 15536298 74 18341613685757871310 16945 1 18410574028111686597 17492 89 18339079294187236587 1813 80 17023190409187606389 18186145 218 17822009748894202063 19591789 44 18337391518216002539 200 152 18131347531532193101 20510252 161 18271810094915382745 20645477 56 18335420158181185285 20645477 70 18201158758916588870 21267235 1 18410582807025151454 21421861 104 17896591787686529946 21501502 16 18411416185293954442 221490 88 18337399236087656138 23366157 5 18041563534212706450 23402539 116 18341606027641616565 23402655 69 18342454824642688452 23463225 33 18410293566863321902 23557571 272 18272661176659682044 23559900 14 18198056989475707938 2748010 2 18337672996991418695 2871803 45 18408882957885498326 3312278 4 18341334473944147640 335352 9 18194401087084308159 33824 294 18409729565054707546 34934 24 18410851057929160166 350125 39 18266462194421587409 3545911 37 18411420635101619180 4214541 1 18410575084784684033 474 4 17676492808416385132 5104073 3 18409730629731493329 58051976 378 18339924917380803382 59755656 215 18411986849858017806 69090 78 18410571752206300637 7364860 26 18341049602165504246 77779 3 18410857633555797313 9709674 26 18411142424110597743 > <PUBCHEM_SHAPE_MULTIPOLES> 388.62 9.82 2.87 0.62 0.99 1.47 0 -2.96 0 -0.27 0 -0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 820.456 > <PUBCHEM_SHAPE_VOLUME> 222.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D2099: 1,2,3,7,9-Pentachlorodibenzo-p-dioxin